4-(2-chloro-3,4-dimethoxyphenyl)-1-(1-methylpiperidin-4-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 401589
• 分子式: C20H25ClN4O3
• 平均质量: 404.8905
• 单一同位素质量: 404.16151836
• SMILES: c12c(C(c3c(c(c(cc3)OC)OC)Cl)CC(=O)N2)cnn1C1CCN(CC1)C
• Canonical SMILES: COc1c(OC)ccc(c1Cl)C1CC(=O)Nc2c1cnn2C1CCN(CC1)C
• InChI: InChI=1S/C20H25ClN4O3/c1-24-8-6-12(7-9-24)25-20-15(11-22-25)14(10-17(26)23-20)13-4-5-16(27-2)19(28-3)18(13)21/h4-5,11-12,14H,6-10H2,1-3H3,(H,23,26)
• InChIKey: SUJSUMQCKHRNLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-chloro-3,4-dimethoxyphenyl)-1-(1-methylpiperidin-4-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(2-chloro-3,4-dimethoxyphenyl)-1-(1-methylpiperidin-4-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(2-chloro-3,4-dimethoxyphenyl)-1-(1-methylpiperidin-4-yl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.236868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2413976
• LogD (pH = 7.4): 0.4696543
• Log P: 1.7701013
• 摩尔折射率: 120.1685 cm^3
• 极化性: 41.4565 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.41
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4